Theoretical and experimental studies of carbon nanotube electromechanical coupling

We present an investigation into electromechanical coupling in carbon nanotubes by focusing on phonon frequency shifts as a result of charge injection. A nearest-neighbor, tight-binding theoretical model is accompanied by a computational explication carried out using the Vienna ab initio simulation package density functional theory code. Raman spectroscopic measurements of the electromechanic couplings under varied but controlled charge injection conditions are also carried out, and the close agreement between the model results and the measured Raman peak shifts suggests that geometrical changes of charged carbon nanotubes previously observed or speculated in different experiments can indeed originate from the simple quantum effects described herein.